Author

Yang Yang

h-index 17 View on Semantic Scholar

We have 3 of 39 papers

We haven’t gathered this author’s papers yet. Follow them and we’ll fetch their work.

Not the right person? Other researchers publish under this name.

Preprint Oct 2026

Constrained Nuclear-Electronic Orbital Time-Dependent Density Functional Theory for Excited-State Dynamics with Nuclear Quantum Effects

Nuclear quantum effects can strongly influence excited-state processes involving light nuclei, yet their inclusion in practical molecular dynamics remains challenging. We develop constrained nuclear-electronic orbital time-dependent density functional theory (CNEO-TDDFT), which incorporates quantum-nuclear delocalizati...

Yi-Wen Wang, Ze-Hua Chen, Xi Xu et al. · 0 citations

Open access Jul 2026

Assessing Constrained Nuclear–Electronic Orbital Theory for the Floppy CH 5 + Ion: Geometry-Dependent Zero-Point Effects on Structure, Hydrogen Rearrangement Dynamics, and Simulated IR Spectra

Recently, constrained nuclear–electronic orbital (CNEO) theory has been developed to incorporate nuclear quantum delocalization and zero-point effects into quantum chemistry calculations and ab initio molecular simulations. Motivated by discussions with John Stanton, we apply CNEO methods to protonated methane, CH5 +,...

Yiwen Wang, Zehua Chen, Yuzhe Zhang et al. · Journal of Physical Chemistr... · 0 citations

Review Jul 2026

CP2K: An electronic structure and molecular dynamics software package - Dynamics, Transport, and Spectroscopic Response

The present work revisits the methods within CP2K that turn electronic structure into dynamics, transport, and spectroscopic response, highlighting CP2K's unique capability to unify quantum chemistry with quantum and statistical mechanics within a versatile, holistic simulation environment.

Jan Wilhelm, Anna-Sophia Hehn, Hossam Elgabarty et al. · 1 citation · ⚡1